Aktuelle Masterarbeitsthemen der Forschungsgruppe Computational Pharmacy
Current Master's Theses-Projects of the Research Group Computational Pharmacy


Research Field
Kontakt Betreuer/in
Contact Supervisor
MSc PharmazieMSc Drug SciencesBemerkungen
Relating peptide folding to target affinityRoman Aschwandenyesyes 
Investigating the influence of water molecules and networks on peptide bindingRoman Aschwandenyesyes 
From in silico to in vitro: Predicting new peptide inhibitors and testing binding affinity with established assays.Roman Aschwanden
PD Dr. Martin Smieško
Stephanie Vogt
Prof. Dr. Daniel Ricklin
noyesCooperation with Computational Pharmacy group, Prof. Dr. Daniel Ricklin
Generation of novel small molecule inhibitors based on small cyclic peptidesPD Dr. Martin Smieškoyesyes 
Towards a Closed Loop System for the Design, Synthesis and Evaluation of Peptide-Based Serine Protease InhibitorsProf. Dr. Markus LillyesyesCooperation with Computational Pharmacy group, Prof. Dr. Daniel Ricklin
Using artificial intelligence for next generation modeling of protein-ligand interactions  

Prof. Dr. Markus Lill
Dr. Amr Abdallah

Exploring the accuracy of various docking methods for off-target predictionPD Dr. Martin Smieškoyesyes 
Comprehensive physico-chemical and toxicological characterization of polymer building blocks (oligomers) using in silico methodsPD Dr. Martin Smieškoyesyes 
Development of methods and models for off-target binding predictionPD Dr. Martin Smieškoyesyes 
Improving molecular docking results using deep learningManuel Sellner
Prof. Dr. Markus Lill
Exploration of the Free Energy Perturbation method for accurate prediction of binding free energy for toxicity predictionJacek Kędzierskiyesyes 
Elucidating ligand exchange between Retinoic-Acid Receptor and Retinoic Acid Binding Protein 2 by molecular dynamics simulationsRoman Aschwandenyesyes 
Accuracy of free-energy methods in binding free energy calculation of compstatin and its anloguesRoman Aschwandennoyes